Response to the comment on "the interplay between steric and electronic effects in sn2 reactions"

Israel Fernández; Gernot Frenking; Einar Uggerud

doi:10.1002/chem.200903569

Response to the comment on "the interplay between steric and electronic effects in s_n2 reactions"

Israel Fernández, Gernot Frenking, Einar Uggerud

Research output: Contribution to journal › Review article › peer-review

10 Scopus citations

Abstract

Only by allowing full geometry optimization for all energy points along the reaction coordinates does it become possible to perform a meaningful analysis of the variation of the various energy terms during a chemical reaction. Great care should also be taken in the definitions of the energy terms, and only Pauli repulsion should be included in the steric interaction term.

Original language	English
Pages (from-to)	5542-5543
Number of pages	2
Journal	Chemistry - A European Journal
Volume	16
Issue number	19
DOIs	https://doi.org/10.1002/chem.200903569
State	Published - 17 May 2010
Externally published	Yes

Keywords

Energy decomposition analysis
Molecular modeling
Nucleophilic substitution
Reaction mechanisms
Steric hindrance

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10.1002/chem.200903569

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title = "Response to the comment on {"}the interplay between steric and electronic effects in sn2 reactions{"}",

abstract = "Only by allowing full geometry optimization for all energy points along the reaction coordinates does it become possible to perform a meaningful analysis of the variation of the various energy terms during a chemical reaction. Great care should also be taken in the definitions of the energy terms, and only Pauli repulsion should be included in the steric interaction term.",

keywords = "Energy decomposition analysis, Molecular modeling, Nucleophilic substitution, Reaction mechanisms, Steric hindrance",

author = "Israel Fern{\'a}ndez and Gernot Frenking and Einar Uggerud",

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doi = "10.1002/chem.200903569",

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T1 - Response to the comment on "the interplay between steric and electronic effects in sn2 reactions"

AU - Fernández, Israel

AU - Frenking, Gernot

AU - Uggerud, Einar

PY - 2010/5/17

Y1 - 2010/5/17

N2 - Only by allowing full geometry optimization for all energy points along the reaction coordinates does it become possible to perform a meaningful analysis of the variation of the various energy terms during a chemical reaction. Great care should also be taken in the definitions of the energy terms, and only Pauli repulsion should be included in the steric interaction term.

AB - Only by allowing full geometry optimization for all energy points along the reaction coordinates does it become possible to perform a meaningful analysis of the variation of the various energy terms during a chemical reaction. Great care should also be taken in the definitions of the energy terms, and only Pauli repulsion should be included in the steric interaction term.

KW - Energy decomposition analysis

KW - Molecular modeling

KW - Nucleophilic substitution

KW - Reaction mechanisms

KW - Steric hindrance

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DO - 10.1002/chem.200903569

M3 - 文献综述

AN - SCOPUS:77952128316

SN - 0947-6539

VL - 16

SP - 5542

EP - 5543

JO - Chemistry - A European Journal

JF - Chemistry - A European Journal

IS - 19

ER -

Response to the comment on "the interplay between steric and electronic effects in s_n2 reactions"

Abstract

Keywords

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